3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile

C24H26BN3O3 — CID 67027532

IUPAC3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESCC1(C)OB(c2cccc(CC(=O)N3CCC(c4cccc(C#N)c4)=N3)c2)OC1(C)C
InChIInChI=1S/C24H26BN3O3/c1-23(2)24(3,4)31-25(30-23)20-10-6-7-17(14-20)15-22(29)28-12-11-21(27-28)19-9-5-8-18(13-19)16-26/h5-10,13-14H,11-12,15H2,1-4H3
InChIKeyLJHODWLVVFNKGG-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.04
Rot. Bonds4

About 3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile

3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile (PubChem CID 67027532) has the molecular formula C24H26BN3O3 and a molecular weight of 415.30 g/mol. Its IUPAC name is 3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
PubChem CID67027532
Molecular FormulaC24H26BN3O3
Molecular Weight415.30 g/mol
Exact Mass415.21
IUPAC Name3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESCC1(C)OB(c2cccc(CC(=O)N3CCC(c4cccc(C#N)c4)=N3)c2)OC1(C)C
InChIInChI=1S/C24H26BN3O3/c1-23(2)24(3,4)31-25(30-23)20-10-6-7-17(14-20)15-22(29)28-12-11-21(27-28)19-9-5-8-18(13-19)16-26/h5-10,13-14H,11-12,15H2,1-4H3
InChIKeyLJHODWLVVFNKGG-UHFFFAOYSA-N
XLogP3.04
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The IUPAC name of 3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile (CID 67027532) is 3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The canonical SMILES for 3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile is CC1(C)OB(c2cccc(CC(=O)N3CCC(c4cccc(C#N)c4)=N3)c2)OC1(C)C.
What is the InChIKey of 3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The InChIKey is LJHODWLVVFNKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BN3O3/c1-23(2)24(3,4)31-25(30-23)20-10-6-7-17(14-20)15-22(29)28-12-11-21(27-28)19-9-5-8-18(13-19)16-26/h5-10,13-14H,11-12,15H2,1-4H3.
What are the key properties of 3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile has a molecular weight of 415.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile is sourced from PubChem (CID 67027532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).